REMARK Name = BDB031867 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 3.622 2.695 0.111 0.00 0.00 -0.041 A ATOM 2 C LIG 1 2.879 2.839 -1.076 0.00 0.00 +0.031 A ATOM 3 C LIG 1 1.634 2.207 -1.170 0.00 0.00 +0.068 A ATOM 4 C LIG 1 1.083 1.450 -0.146 0.00 0.00 +0.041 A ATOM 5 C LIG 1 -0.175 0.990 -0.651 0.00 0.00 +0.152 A ATOM 6 N LIG 1 -0.382 1.438 -1.893 0.00 0.00 -0.158 NA ATOM 7 C LIG 1 1.811 1.317 1.051 0.00 0.00 +0.014 A ATOM 8 N LIG 1 0.712 2.158 -2.176 0.00 0.00 -0.275 N ATOM 9 H LIG 1 0.771 2.598 -3.087 0.00 0.00 +0.189 HD ATOM 10 C LIG 1 3.061 1.945 1.160 0.00 0.00 +0.005 A ENDROOT BRANCH 1 15 ATOM 11 C LIG 1 6.064 -1.292 0.059 0.00 0.00 +0.120 A ATOM 12 C LIG 1 5.725 0.043 -0.209 0.00 0.00 +0.052 A ATOM 13 C LIG 1 6.354 1.062 0.491 0.00 0.00 -0.007 A ATOM 14 C LIG 1 6.245 2.560 0.458 0.00 0.00 +0.081 C ATOM 15 C LIG 1 4.970 3.358 0.278 0.00 0.00 +0.040 C ATOM 16 C LIG 1 7.277 3.024 1.462 0.00 0.00 +0.228 C ATOM 17 N LIG 1 7.857 1.890 2.002 0.00 0.00 -0.284 N ATOM 18 H LIG 1 8.585 1.929 2.697 0.00 0.00 +0.155 HD ATOM 19 O LIG 1 7.529 4.186 1.729 0.00 0.00 -0.274 OA ATOM 20 C LIG 1 6.008 3.304 -0.825 0.00 0.00 +0.031 C ATOM 21 C LIG 1 7.330 0.725 1.440 0.00 0.00 +0.038 A ATOM 22 C LIG 1 7.691 -0.574 1.728 0.00 0.00 +0.027 A ATOM 23 C LIG 1 7.043 -1.593 1.025 0.00 0.00 +0.047 A BRANCH 11 25 ATOM 24 C LIG 1 5.636 -3.581 -0.436 0.00 0.00 +0.277 C ATOM 25 O LIG 1 5.375 -2.207 -0.690 0.00 0.00 -0.495 OA ENDBRANCH 11 25 ENDBRANCH 1 15 BRANCH 5 26 ATOM 26 N LIG 1 -0.995 0.212 0.096 0.00 0.00 -0.295 N ATOM 27 H LIG 1 -0.704 -0.023 1.042 0.00 0.00 +0.154 HD BRANCH 26 28 ATOM 28 C LIG 1 -2.253 -0.385 -0.162 0.00 0.00 +0.075 A ATOM 29 C LIG 1 -2.871 -1.114 0.888 0.00 0.00 +0.142 A ATOM 30 C LIG 1 -4.122 -1.706 0.697 0.00 0.00 +0.060 A ATOM 31 C LIG 1 -4.768 -1.570 -0.535 0.00 0.00 +0.040 A ATOM 32 C LIG 1 -4.158 -0.889 -1.589 0.00 0.00 +0.015 A ATOM 33 C LIG 1 -2.911 -0.291 -1.394 0.00 0.00 +0.028 A BRANCH 31 34 ATOM 34 C LIG 1 -6.083 -2.216 -0.718 0.00 0.00 +0.247 C ATOM 35 N LIG 1 -7.191 -1.423 -0.996 0.00 0.00 -0.293 N ATOM 36 C LIG 1 -8.416 -2.079 -1.458 0.00 0.00 +0.136 C ATOM 37 C LIG 1 -9.668 -1.358 -0.956 0.00 0.00 +0.179 C ATOM 38 O LIG 1 -9.629 0.039 -1.288 0.00 0.00 -0.377 OA ATOM 39 C LIG 1 -8.495 0.663 -0.670 0.00 0.00 +0.179 C ATOM 40 C LIG 1 -7.181 0.037 -1.151 0.00 0.00 +0.136 C ATOM 41 O LIG 1 -6.134 -3.437 -0.592 0.00 0.00 -0.270 OA ENDBRANCH 31 34 BRANCH 29 42 ATOM 42 O LIG 1 -2.147 -1.169 2.059 0.00 0.00 -0.493 OA ATOM 43 C LIG 1 -2.671 -1.983 3.102 0.00 0.00 +0.277 C ENDBRANCH 29 42 ENDBRANCH 26 28 ENDBRANCH 5 26 TORSDOF 6